GENERAL INFO
| Title: | 6c_ACN_ACN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199650 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Laconsay, Croix |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.1240 | -0.0745 | -1.2980 | 5.2864 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.0446 | -188.8678 | -199.2075 | 2.2153 | 0.6149 | 0.1717 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.3588 | -1.5728 | -2.4942 | 7.0092 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -138.2706 | -186.2216 | -202.5848 | 7.7441 | -4.0045 | 1.6219 |
Report data
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